Advancing Molecule Invariant Representation via Privileged Substructure Identification

Author:

Wang Ruijia1ORCID,Dai Haoran2ORCID,Yang Cheng2ORCID,Song Le3ORCID,Shi Chuan4ORCID

Affiliation:

1. Beijing University of Posts and Telecommunications & China Telecom Cloud Computing Research Institute, Beijing, China

2. Beijing University of Posts and Telecommunications, Beijing, China

3. BioMap Research & MBZUAI, Beijing, China

4. Beijing University of Post and Telecommunication, Beijing, China

Publisher

ACM

Reference70 articles.

1. Invariance principle meets information bottleneck for out-of-distribution generalization;Ahuja Kartik;NeurIPS,2021

2. Bruce Alberts. 2017. Molecular biology of the cell. Garland science.

3. Martin Arjovsky, Léon Bottou, Ishaan Gulrajani, and David Lopez-Paz. 2019. Invariant risk minimization. arXiv preprint arXiv:1907.02893 (2019).

4. Molecular fingerprint similarity search in virtual screening

5. Shiyu Chang Yang Zhang Mo Yu and Tommi Jaakkola. 2020. Invariant rationalization. In ICML. 1448--1458.

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